methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate

C9H14N4O3 — CID 171384550

IUPACmethyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1c(NC(=O)N(C)C)ncn1C
InChIInChI=1S/C9H14N4O3/c1-12(2)9(15)11-7-6(8(14)16-4)13(3)5-10-7/h5H,1-4H3,(H,11,15)
InChIKeyNDFWQZWHEUVQPA-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.30
Rot. Bonds2

About methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate

methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate (PubChem CID 171384550) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate
PubChem CID171384550
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Namemethyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1c(NC(=O)N(C)C)ncn1C
InChIInChI=1S/C9H14N4O3/c1-12(2)9(15)11-7-6(8(14)16-4)13(3)5-10-7/h5H,1-4H3,(H,11,15)
InChIKeyNDFWQZWHEUVQPA-UHFFFAOYSA-N
XLogP0.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate (CID 171384550) is methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate is COC(=O)c1c(NC(=O)N(C)C)ncn1C.
What is the InChIKey of methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate?
The InChIKey is NDFWQZWHEUVQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-12(2)9(15)11-7-6(8(14)16-4)13(3)5-10-7/h5H,1-4H3,(H,11,15).
What are the key properties of methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate?
methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate has a molecular weight of 226.24 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoylamino)-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 171384550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).